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Multicomponent syntheses of pyrazoles via (3 + 2)-cyclocondensation and (3 + 2)-cycloaddition key steps

Ignaz Betcke, Alissa C. Götzinger, Maryna M. Kornet and Thomas J. J. Müller

Beilstein J. Org. Chem. 2024, 20, 2024–2077. https://doi.org/10.3762/bjoc.20.178

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Chemical structure C<sub>12</sub>H<sub>12</sub>N<sub>2</sub>O<sub>4</sub>

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Extracted from

Scheme 61

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₂H₁₂N₂O₄
Molecular Weight	248.24 g/mol
Exact Mass	248.0797 Da
InChI	InChI=1S/C12H12N2O4/c1-3-17-12(16)11-9(8-5-4-6-18-8)10(7(2)15)13-14-11/h4-6H,3H2,1-2H3,(H,13,14)
InChIKey	GGNOKXIDXRFUMD-UHFFFAOYSA-N
SMILES	CCOC(=O)C1=C(C2=CC=CO2)C(=NN1)C(=O)C
Number of Atoms	30
Number of H-Bond Acceptors	6
Number of H-Bond Donors	1
Atoms in the Largest π-System	15
XLogP	1.9

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